[QE-users] Difference in tot_magnetization and abs_magnetization

Akhil g.nair akhilg.nair at yahoo.in
Thu Jan 4 14:58:10 CET 2024


Dear all,
I have done a vc-relax on the (Fe,Cr)B supercell system. The starting magnetizations were:
    constrained_magnetization = "none"    nspin                     = 2    starting_magnetization(1) =  0.00000e+00    starting_magnetization(2) =  2.00000e-01    starting_magnetization(3) =  0.00000e+00
for;
Cr     51.99610  Cr.UPFFe     55.84500  Fe.UPFB      10.81100  B.UPF

The final converged results showed different values for the total magnetization and absolute magnetization:

     total magnetization       =    78.26 Bohr mag/cell     absolute magnetization    =    90.63 Bohr mag/cell

I wanted to know whether this difference is fine, as in one of the FAQs, it was written these two values will be the same for ferromagnetic material.
Please help me in this regard.
Best regardsAkhil NairResearch scholarHBNI, INDIA
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